2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole

C16H11Cl3N2O2S — CID 2288974

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCc2nnc(SCc3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2O2S/c17-11-5-6-14(13(19)7-11)22-8-15-20-21-16(23-15)24-9-10-3-1-2-4-12(10)18/h1-7H,8-9H2
InChIKeyWNGWYZCYNBQLMR-UHFFFAOYSA-N
MW401.70 g/mol
LogP5.90
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole

2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 2288974) has the molecular formula C16H11Cl3N2O2S and a molecular weight of 401.70 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID2288974
Molecular FormulaC16H11Cl3N2O2S
Molecular Weight401.70 g/mol
Exact Mass399.96
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCc2nnc(SCc3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2O2S/c17-11-5-6-14(13(19)7-11)22-8-15-20-21-16(23-15)24-9-10-3-1-2-4-12(10)18/h1-7H,8-9H2
InChIKeyWNGWYZCYNBQLMR-UHFFFAOYSA-N
XLogP5.90
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
CID 3135926
2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92658686
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 92531410
2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3128539
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
3-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 42986629
2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645269

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (CID 2288974) is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is Clc1ccc(OCc2nnc(SCc3ccccc3Cl)o2)c(Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is WNGWYZCYNBQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O2S/c17-11-5-6-14(13(19)7-11)22-8-15-20-21-16(23-15)24-9-10-3-1-2-4-12(10)18/h1-7H,8-9H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 401.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2288974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).